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ENAMINE-ZINC05797984

 MMsINC code: MMs01640301
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H33N3O3/c1-14(2)17-9-11-18(12-10-17)23(5)21(28)26(22(29)25-23)13-20(27)24-19-8-6-7-15(3)16(19)4/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,24,27)(H,25,29)/t15-,16-,19+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -5.99466  SlogP: 3.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445835  Sterimol/B1: 2.48091  Sterimol/B2: 2.89071  Sterimol/B3: 5.20047
  Sterimol/B4: 6.28643  Sterimol/L: 20.6585 
 
 Surface and Volume Properties
  Accessible surface: 697.453  Positive charged surface: 472.883  Negative charged surface: 224.57  Volume: 402
  Hydrophobic surface: 488.008  Hydrophilic surface: 209.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.